[Wien] Error in LAPW2

Dear All We are getting following error after 15 scf cycle. 'LAPW2' semicore band ranges too large, ghostband? Structure file attached with mail and initialization done with these parameters (VXC =13 PBE, RKMAX 7.0, K-point in full BZ 100) Thanks and Regards Vishal Jain Research Scholar

Re: [Wien] A quick question about the force convergence (Laurence Marks)

Dear professor Laurence: Thank you for your reply. I used MSR1a mode in my calculation. BTW, I didn't know that there's a difference in the force convergence between PORT and MSR1a. If possible, could you tell me about it as well? Best regards, Wenhao

Re: [Wien] A quick question about the force convergence (Laurence Marks)

There is a difference between the two. Both use the TOLF number in case.inM, see 8.13.3 in the UG. Port stops when the forces on all the atoms are smaller than this. MSR1a stops when all the pseudo-forces are less than this for three consecutive scf iterations. With MSR1a the script may change

Re: [Wien] How I can determine the equilibrium interlayer distance between bilayer graphene?

Probably none of the methods. The interlayer binding of graphele is maily due to van der Waals forces and common GGA functionals do not provide any reasonable binding. LDA is probably overbinding and a weak GGA (WC ?) may give you some small binding. Even double minima may occur, ...

Re: [Wien] NMR calculations failed

It may or may not be related to the problem, but it looks like after it prints the line k-point1 ... done, timings (fopv, cs,ci, tot): 4935.04359.16 111.30 5407.25 in SRC_nmr/make_current.frc of Wien2k 13.1, it has the following two lines (201 and 203)